1-chloro-4-(1,3-dichloropropan-2-yl)benzene

C9H9Cl3 — CID 79452794

IUPAC1-chloro-4-(1,3-dichloropropan-2-yl)benzene
SMILESClCC(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C9H9Cl3/c10-5-8(6-11)7-1-3-9(12)4-2-7/h1-4,8H,5-6H2
InChIKeySCOZNJMHWHIEBK-UHFFFAOYSA-N
MW223.53 g/mol
LogP3.90
Rot. Bonds3

About 1-chloro-4-(1,3-dichloropropan-2-yl)benzene

1-chloro-4-(1,3-dichloropropan-2-yl)benzene (PubChem CID 79452794) has the molecular formula C9H9Cl3 and a molecular weight of 223.53 g/mol. Its IUPAC name is 1-chloro-4-(1,3-dichloropropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,3-dichloropropan-2-yl)benzene
PubChem CID79452794
Molecular FormulaC9H9Cl3
Molecular Weight223.53 g/mol
Exact Mass221.98
IUPAC Name1-chloro-4-(1,3-dichloropropan-2-yl)benzene
SMILESClCC(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C9H9Cl3/c10-5-8(6-11)7-1-3-9(12)4-2-7/h1-4,8H,5-6H2
InChIKeySCOZNJMHWHIEBK-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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1-chloro-4-[1-chloro-3-(cyclopropylmethoxy)propan-2-yl]benzene
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4-[3-chloro-2-(4-chlorophenyl)propyl]-1,3-thiazole
CID 79434311
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CID 82076304
3-amino-2-(4-chlorophenyl)propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,3-dichloropropan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1,3-dichloropropan-2-yl)benzene (CID 79452794) is 1-chloro-4-(1,3-dichloropropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1,3-dichloropropan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1,3-dichloropropan-2-yl)benzene is ClCC(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1,3-dichloropropan-2-yl)benzene?
The InChIKey is SCOZNJMHWHIEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3/c10-5-8(6-11)7-1-3-9(12)4-2-7/h1-4,8H,5-6H2.
What are the key properties of 1-chloro-4-(1,3-dichloropropan-2-yl)benzene?
1-chloro-4-(1,3-dichloropropan-2-yl)benzene has a molecular weight of 223.53 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,3-dichloropropan-2-yl)benzene is sourced from PubChem (CID 79452794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).